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Vibrations of Acrylonitrile in N 1s Excited States

The N 1s NEXAFS spectra of 1s acrylonitrile gas is accurately reproduced by a complete ab-initio multi-dimensional vibrational analysis. The role of the pi*-orbital localization and hybridization on vibrations accompaning core-excitation is discussed. Transition to the pi*-perpendicular(C=C-C equiv N) delocalized orbital excites mostly streching vibrations of the whole spinal column of the molecule. Promoting a core-electron to the localized pi*-parallel (C equiv N) produces C equiv N stretching vibration combined with two bending modes of the C-C equiv N end of the molecule, related to the change of carbon hybridization.

1s spectra; acrylonitrile; ab-initio multi-dimensional vibrational analysis

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